(8R,9S,13S,14S,17S)-17-[2-(4-bromo-2,5-difluorophenyl)ethynyl]-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,17-diol

C26H25BrF2O2 — CID 139202464

About (8R,9S,13S,14S,17S)-17-[2-(4-bromo-2,5-difluorophenyl)ethynyl]-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,17-diol

(8R,9S,13S,14S,17S)-17-[2-(4-bromo-2,5-difluorophenyl)ethynyl]-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,17-diol (PubChem CID 139202464) has the molecular formula C26H25BrF2O2 and a molecular weight of 487.38 g/mol. Its IUPAC name is (8R,9S,13S,14S,17S)-17-[2-(4-bromo-2,5-difluorophenyl)ethynyl]-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,17-diol.

Molecular Properties

• Compound Name: (8R,9S,13S,14S,17S)-17-[2-(4-bromo-2,5-difluorophenyl)ethynyl]-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,17-diol
• PubChem CID: 139202464
• Molecular Formula: C26H25BrF2O2
• Molecular Weight: 487.38 g/mol
• Exact Mass: 486.10
• IUPAC Name: (8R,9S,13S,14S,17S)-17-[2-(4-bromo-2,5-difluorophenyl)ethynyl]-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,17-diol
• SMILES: C[C@]12CC[C@@H]3c4ccc(O)cc4CC[C@H]3[C@@H]1CC[C@@]2(O)C#Cc1cc(F)c(Br)cc1F
• InChI: InChI=1S/C26H25BrF2O2/c1-25-9-7-19-18-5-3-17(30)12-15(18)2-4-20(19)21(25)8-11-26(25,31)10-6-16-13-24(29)22(27)14-23(16)28/h3,5,12-14,19-21,30-31H,2,4,7-9,11H2,1H3/t19-,20-,21+,25+,26+/m1/s1
• InChIKey: ZDFBILNTCHIHOB-FNSHUVQQSA-N
• XLogP: 6.07
• TPSA: 40.46 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 2
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	487.38
LogP ≤ 5	6.07
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (8R,9S,13S,14S,17S)-17-[2-(4-bromo-2,5-difluorophenyl)ethynyl]-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,17-diol?

The IUPAC name of (8R,9S,13S,14S,17S)-17-[2-(4-bromo-2,5-difluorophenyl)ethynyl]-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,17-diol (CID 139202464) is (8R,9S,13S,14S,17S)-17-[2-(4-bromo-2,5-difluorophenyl)ethynyl]-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,17-diol.

What is the SMILES notation for (8R,9S,13S,14S,17S)-17-[2-(4-bromo-2,5-difluorophenyl)ethynyl]-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,17-diol?

The canonical SMILES for (8R,9S,13S,14S,17S)-17-[2-(4-bromo-2,5-difluorophenyl)ethynyl]-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,17-diol is C[C@]12CC[C@@H]3c4ccc(O)cc4CC[C@H]3[C@@H]1CC[C@@]2(O)C#Cc1cc(F)c(Br)cc1F.

What is the InChIKey of (8R,9S,13S,14S,17S)-17-[2-(4-bromo-2,5-difluorophenyl)ethynyl]-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,17-diol?

The InChIKey is ZDFBILNTCHIHOB-FNSHUVQQSA-N. The full InChI is InChI=1S/C26H25BrF2O2/c1-25-9-7-19-18-5-3-17(30)12-15(18)2-4-20(19)21(25)8-11-26(25,31)10-6-16-13-24(29)22(27)14-23(16)28/h3,5,12-14,19-21,30-31H,2,4,7-9,11H2,1H3/t19-,20-,21+,25+,26+/m1/s1.

What are the key properties of (8R,9S,13S,14S,17S)-17-[2-(4-bromo-2,5-difluorophenyl)ethynyl]-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,17-diol?

(8R,9S,13S,14S,17S)-17-[2-(4-bromo-2,5-difluorophenyl)ethynyl]-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,17-diol has a molecular weight of 487.38 g/mol, XLogP of 6.07, 0 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for (8R,9S,13S,14S,17S)-17-[2-(4-bromo-2,5-difluorophenyl)ethynyl]-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,17-diol is sourced from PubChem (CID 139202464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).